GENERAL INFO

Title: 000008423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -633.700309027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0271 3.0660 2.4530 4.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4288 -73.5518 -85.2821 -1.6396 2.6477 0.7476

JOB |

Energies

Energy Value Units
SCF Done: -633.700321292 Eh
Zero-point correction 0.260718 Eh
Thermal correction to Energy 0.276391 Eh
Thermal correction to Enthalpy 0.277335 Eh
Thermal correction to Gibbs Free Energy 0.217578 Eh
Sum of electronic and zero-point Energies -633.439603 Eh
Sum of electronic and thermal Energies -633.423931 Eh
Sum of electronic and thermal Enthalpies -633.422986 Eh
Sum of electronic and thermal Free Energies -633.482743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0272 3.4051 1.9539 4.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3338 -73.6097 -85.7071 -1.2035 3.1323 -1.3191

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